Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3487 | 3358 | 26 | A' | 3332 | |||
2 | A' | 3141 | 3024 | 36 | A' | 2988 | |||
3 | A' | 3059 | 2945 | A' | |||||
4 | A' | 3058 | 2944 | A' | |||||
5 | A' | 2132 | 2053 | -63 | A' | 2116 | |||
6 | A' | 1516 | 1460 | -10 | A' | 1470 | |||
7 | A' | 1497 | 1442 | -4 | A' | 1446 | |||
8 | A' | 1433 | 1380 | -5 | A' | 1385 | |||
9 | A' | 1369 | 1318 | -4 | A' | 1322 | |||
10 | A' | 1103 | 1062 | -8 | A' | 1070 | |||
11 | A' | 1029 | 991 | -17 | A' | 1008 | |||
12 | A' | 849 | 818 | -22 | A' | 840 | |||
13 | A' | 587 | 565 | -69 | A' | 634 | |||
14 | A' | 494 | 476 | -33 | A' | 509 | |||
15 | A' | 174 | 167 | -29 | A' | 197 | |||
16 | A" | 3148 | 3031 | 43 | A" | 2988 | |||
17 | A" | 3097 | 2982 | 43 | A" | 2939 | |||
18 | A" | 1510 | 1454 | -8 | A" | 1462 | |||
19 | A" | 1294 | 1246 | -15 | A" | 1261 | |||
20 | A" | 1117 | 1076 | -14 | A" | 1090 | |||
21 | A" | 794 | 764 | -18 | A" | 782 | |||
22 | A" | 537 | 517 | -113 | A" | 630 | |||
23 | A" | 292 | 282 | -62 | A" | 344 | |||
24 | A" | 166 | 160 | -53 | A" | 213 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.